ChemSpider 2D Image | [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER | C27H28N2O5

[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

  • Molecular FormulaC27H28N2O5
  • Average mass460.522 Da
  • Monoisotopic mass460.199829 Da
  • ChemSpider ID4451401

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
Carbamic acid, N-[(1S)-2-[[(1S)-3-hydroxy-2-oxo-1-(phenylmethyl)propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
Nα-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phenyl-2-butanyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phenyl-2-butanyl]-L-phenylalaninamide [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phényl-2-butanyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL261723/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 734.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.7±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 952.84
ACD/KOC (pH 5.5): 4720.45
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 952.45
ACD/KOC (pH 7.4): 4718.48
Polar Surface Area: 105 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 372.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-018  (Modified Grain method)
    Subcooled liquid VP: 2.54E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.229
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4772
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1344  (months      )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3917
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3244
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.39E-013 Pa (2.54E-015 mm Hg)
  Log Koa (Koawin est  ): 16.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+006 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8553 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.712E+004
      Log Koc:  4.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.370 (BCF = 23.45)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.059E+011  hours   (2.941E+010 days)
    Half-Life from Model Lake :   7.7E+012  hours   (3.208E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0937          4.44         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  1.22            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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